4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol

C10H16F3N3O — CID 122166309

IUPAC4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol
SMILESCn1nc(C(F)(F)F)cc1CNCCCCO
InChIInChI=1S/C10H16F3N3O/c1-16-8(7-14-4-2-3-5-17)6-9(15-16)10(11,12)13/h6,14,17H,2-5,7H2,1H3
InChIKeyNCTHLKJFXGPOGK-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.30
Rot. Bonds6

About 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol

4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol (PubChem CID 122166309) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol
PubChem CID122166309
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol
SMILESCn1nc(C(F)(F)F)cc1CNCCCCO
InChIInChI=1S/C10H16F3N3O/c1-16-8(7-14-4-2-3-5-17)6-9(15-16)10(11,12)13/h6,14,17H,2-5,7H2,1H3
InChIKeyNCTHLKJFXGPOGK-UHFFFAOYSA-N
XLogP1.30
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol?
The IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol (CID 122166309) is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol is Cn1nc(C(F)(F)F)cc1CNCCCCO.
What is the InChIKey of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol?
The InChIKey is NCTHLKJFXGPOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-16-8(7-14-4-2-3-5-17)6-9(15-16)10(11,12)13/h6,14,17H,2-5,7H2,1H3.
What are the key properties of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol?
4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol has a molecular weight of 251.25 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]butan-1-ol is sourced from PubChem (CID 122166309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).